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383417-50-3 molecular structure
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(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2,2,2-trifluoroethoxy)hexyl]piperidine-3,4,5-triol

ChemBase ID: 175899
Molecular Formular: C14H26F3NO5
Molecular Mass: 345.3551496
Monoisotopic Mass: 345.1763076
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](CN([C@H]1CO)CCCCCCOCC(F)(F)F)O)O)O
Canonical SMILES:
OC[C@@H]1N(CCCCCCOCC(F)(F)F)C[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C14H26F3NO5/c15-14(16,17)9-23-6-4-2-1-3-5-18-7-11(20)13(22)12(21)10(18)8-19/h10-13,19-22H,1-9H2/t10-,11+,12-,13-/m1/s1
InChIKey:
XZWXZUXXANFWSU-YVECIDJPSA-N

Cite this record

CBID:175899 http://www.chembase.cn/molecule-175899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2,2,2-trifluoroethoxy)hexyl]piperidine-3,4,5-triol
IUPAC Traditional name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2,2,2-trifluoroethoxy)hexyl]piperidine-3,4,5-triol
Synonyms
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-[6-(2,2,2-trifluoroethoxy)hexyl]-3,4,5-piperidinetriol
N-(7-Oxa-9,9,9-trifluorononyl)deoxynojirimycin
CAS Number
383417-50-3
PubChem SID
164231809
PubChem CID
49759798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O845150 external link Add to cart
PubChem 49759798 external link
Data Source Data ID Price
TRC
O845150 external link Add to cart Please log in.
Data Source Data ID
PubChem 49759798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.902188  H Acceptors
H Donor LogD (pH = 5.5) -2.9040563 
LogD (pH = 7.4) -1.137232  Log P -0.12811477 
Molar Refractivity 77.0747 cm3 Polarizability 30.013172 Å3
Polar Surface Area 93.39 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Amorphorous Solid expand Show data source
Storage Condition
Hygroscopic, Store under Inert atmosphere Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O845150 external link
A inhibitor of glucosidase 1.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • L.A.G.M., van den Broek, et al.: Reel. Trav. Chim. Pays-Bas, 112, 82 (1993)
  • • L.A.G.M., van den Broek, et al.: Reel. Trav. Chim. Pays-Bas, 113, 507 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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